Solvent and Substitution Influence on the Character of Tautomers Resulting from Proton Transfer Reaction in Some Phenol Derivatives J. JańskiA. Koll OriginalPaper Pages: 353 - 361
Interaction of Dihydrogen with Transition Metal (Pd, Ni, Ag, Cu) Clusters Witold M. BartczakJoanna Stawowska OriginalPaper Pages: 447 - 459
Paradoxes and Paradigms: Aqueous Polynuclear Oxyanions of Sulfur and Homologous Series Maja PonikvarJoel F. Liebman OriginalPaper Pages: 539 - 542
Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure Mohammad M. QasimHerbert L. FredricksonRakesh Bajpai OriginalPaper Pages: 493 - 499
The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal Bartłomiej SkwaraWojciech BartkowiakJerzy Leszczynski OriginalPaper Pages: 363 - 368
Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation Keri L. DiamondShelby F. ThamesRas B. Pandey OriginalPaper Pages: 509 - 516
Expectation Values in Spin-Averaged Douglas–Kroll and Infinite-Order Relativistic Methods Dariusz KedzieraMaria BaryszAndrzej J. Sadlej OriginalPaper Pages: 369 - 377
Size-Nonextensive Contributions in Singles-Only CI Robert ZaleśnyAndrzej J. SadlejJerzy Leszczynski OriginalPaper Pages: 379 - 384
Modelisation of the Electric Field Linear Response of an Infinite Aggregate of All-Trans Hexatriene Chains by Electrostatic Interaction Model Maxime GuillaumeBenoît Champagne OriginalPaper Pages: 385 - 390
Communication Theory Approach to the Chemical Bond Roman F. Nalewajski OriginalPaper Pages: 391 - 403
MM and QM/MM Modeling of Threonyl-tRNA Synthetase: Model Testing and Simulations Jolanta ZurekAnna L. BowmanAdrian J. Mulholland OriginalPaper Pages: 405 - 414
Positronic Formaldehyde—the Configuration Interaction Study Krzysztof Strasburger OriginalPaper Pages: 415 - 420
Connected Triple Excitations in the Calculation of the Adiabatic Excitation Energies in the Equation-of-Motion Coupled Cluster Theory Monika MusiałStanisław A. Kucharski OriginalPaper Pages: 421 - 426
A Note on Nonlinear Parameters in Variational Methods J. KarwowskiM. Stanke OriginalPaper Pages: 427 - 429
Application of the DFT Theory to Study Cobalamin Complexes Dorota Rutkowska-ZbikMaria JaworskaMalgorzata Witko OriginalPaper Pages: 431 - 435
On the Presumptive Similarity of Kohn–Sham and Brueckner Orbitals J. WasilewskiK. NowakowskiK. Jankowski OriginalPaper Pages: 437 - 445
Analysis of First-Order Reactions with Distributed Parameters Krzysztof JanusJuliusz Sworakowski OriginalPaper Pages: 461 - 468
Computational Determination of Nitroaromatic Solid Phase Heats of Formation Peter PolitzerPat LaneMonica C. Concha OriginalPaper Pages: 469 - 478
Reactive Bond-Order Simulations Using Both Spatial and Temporal Approaches to Parallelism Steven J. StuartYang LiArthur F. Voter OriginalPaper Pages: 479 - 486
Ab Initio Study of Prednisolone, 6α-Fluoroprednisolone, 9α-Fluoroprednisolone, and 6α,9α-Difluoroprednisolone Ming-Ju Huang OriginalPaper Pages: 487 - 492
Ultrafast Auger Spectroscopy of Quantum Well Excitons in Strong Magnetic Fields T. V. Shahbazyan OriginalPaper Pages: 501 - 508
Sarin and Soman: Structure and Properties Anna KaczmarekLeonid GorbJerzy Leszczynski OriginalPaper Pages: 517 - 525
A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F) V. M. BzhezovskyN. N. IlchenkoJ. Leszczynski OriginalPaper Pages: 527 - 538
